methyl 1-[(6-chloro-3-pyridinyl)methyl]cyclobutane-1-carboxylate

C12H14ClNO2 — CID 154577642

IUPACmethyl 1-[(6-chloro-3-pyridinyl)methyl]cyclobutane-1-carboxylate
SMILESCOC(=O)C1(Cc2ccc(Cl)nc2)CCC1
InChIInChI=1S/C12H14ClNO2/c1-16-11(15)12(5-2-6-12)7-9-3-4-10(13)14-8-9/h3-4,8H,2,5-7H2,1H3
InChIKeyRWNVQYMCXAFCNV-UHFFFAOYSA-N
MW239.70 g/mol
LogP2.62
Rot. Bonds3

About methyl 1-[(6-chloro-3-pyridinyl)methyl]cyclobutane-1-carboxylate

methyl 1-[(6-chloro-3-pyridinyl)methyl]cyclobutane-1-carboxylate (PubChem CID 154577642) has the molecular formula C12H14ClNO2 and a molecular weight of 239.70 g/mol. Its IUPAC name is methyl 1-[(6-chloro-3-pyridinyl)methyl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(6-chloro-3-pyridinyl)methyl]cyclobutane-1-carboxylate
PubChem CID154577642
Molecular FormulaC12H14ClNO2
Molecular Weight239.70 g/mol
Exact Mass239.07
IUPAC Namemethyl 1-[(6-chloro-3-pyridinyl)methyl]cyclobutane-1-carboxylate
SMILESCOC(=O)C1(Cc2ccc(Cl)nc2)CCC1
InChIInChI=1S/C12H14ClNO2/c1-16-11(15)12(5-2-6-12)7-9-3-4-10(13)14-8-9/h3-4,8H,2,5-7H2,1H3
InChIKeyRWNVQYMCXAFCNV-UHFFFAOYSA-N
XLogP2.62
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.70
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(6-chloro-3-pyridinyl)methyl]cyclobutane-1-carboxylate?
The IUPAC name of methyl 1-[(6-chloro-3-pyridinyl)methyl]cyclobutane-1-carboxylate (CID 154577642) is methyl 1-[(6-chloro-3-pyridinyl)methyl]cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 1-[(6-chloro-3-pyridinyl)methyl]cyclobutane-1-carboxylate?
The canonical SMILES for methyl 1-[(6-chloro-3-pyridinyl)methyl]cyclobutane-1-carboxylate is COC(=O)C1(Cc2ccc(Cl)nc2)CCC1.
What is the InChIKey of methyl 1-[(6-chloro-3-pyridinyl)methyl]cyclobutane-1-carboxylate?
The InChIKey is RWNVQYMCXAFCNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO2/c1-16-11(15)12(5-2-6-12)7-9-3-4-10(13)14-8-9/h3-4,8H,2,5-7H2,1H3.
What are the key properties of methyl 1-[(6-chloro-3-pyridinyl)methyl]cyclobutane-1-carboxylate?
methyl 1-[(6-chloro-3-pyridinyl)methyl]cyclobutane-1-carboxylate has a molecular weight of 239.70 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(6-chloro-3-pyridinyl)methyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 154577642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).